Mol:LBG00kkk:R:R:16402BC01

33 30  0  0  0  0  0  0  0  0999 V2000 
  -1.6717    0.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.1750    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.7189    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.7189    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.5603    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.5603    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.5983    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.5983    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.5874    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.2973    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.0053    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.4288    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   1.1459    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.8486    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.2937    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.0199    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.2756    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.8884    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8594    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   3.0969    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   2.8594    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.3191   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -3.0969   -0.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.3191   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.5485   -1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.4904   -0.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.7443   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -0.7289   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.1596   -0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
   0.1596   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.3191    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -2.3191    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
  -1.8096    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0 
 3  4  1  0 
 5  6  1  0 
 7  8  1  0 
 9 10  1  0 
10 11  1  0 
 3 11  1  0 
 3 12  2  0 
12 13  1  0 
13 14  1  0 
 5 14  1  0 
 5 15  2  0 
15 16  1  0 
16 17  1  0 
 7 17  1  0 
 7 18  2  0 
 2 18  1  0 
 9 19  2  0 
19 20  1  0 
19 21  1  0 
 1  2  1  0 
22 23  1  1 
24 25  1  0 
22 24  1  0 
22 27  1  1 
26 28  1  0 
25 28  1  0 
28 29  1  0 
28 30  1  0 
31 32  1  0 
31 33  1  0
S SKP 5 ID LBG00kkk:R:R:16402BC01:01 FORMULA C29H56O3 EXACTMASS 452.422945658 AVERAGEMASS 452.75314 SMILES O(C(C)(C)O)CC([H])C M END
Mol:LBG00kkk:R:R:16402BC01

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